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O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
Optimized 10
O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)(C(=O)O)C(F)(F)F
C9H2F13O5-
MolWeight437.08
TPSA97.66
logP1.29
QED0.59
SAscore3.98
Similarity0.69
O=C([O-])C(F)(F)C(F)(F)C(F)(F)[C@H](F)N1C=CC=C(C(F)(F)C(F)(F)F)C1
C12H6F12NO2-
MolWeight424.16
TPSA43.37
logP2.89
QED0.49
SAscore4.59
Similarity0.45
O=C([O-])c1nc2c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(F)c(F)cc2[nH]1
C13H2F13N2O2-
MolWeight465.14
TPSA68.81
logP3.77
QED0.69
SAscore3.6
Similarity0.44
O=C([O-])C(F)(F)C(F)(F)[C@H](F)c1ncc(C(F)(F)F)c(F)c1C(F)(F)F
C11H2F12NO2-
MolWeight408.12
TPSA53.02
logP3.29
QED0.72
SAscore4.14
Similarity0.38
Cn1cc(C(F)(F)C(F)(F)CCCC(F)(F)C(F)(F)C(F)(F)C(=O)[O-])cn1
C13H11F10N2O2-
MolWeight417.22
TPSA57.95
logP2.97
QED0.58
SAscore3.72
Similarity0.38
O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1cc(F)c(CO)cc1CC1CC1
C16H12F9O3-
MolWeight423.25
TPSA60.36
logP3.02
QED0.66
SAscore3.41
Similarity0.34
CC(F)(F)C(F)(F)C(F)(F)C(F)(F)NCC(F)(F)CN1CC(F)(F)C1=O
C11H10F12N2O
MolWeight414.19
TPSA32.34
logP3.21
QED0.38
SAscore3.91
Similarity0.32
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)CCN(C2C[C@@H]2O)CC1
C13H14F9NO3
MolWeight403.24
TPSA60.77
logP2.55
QED0.67
SAscore4.17
Similarity0.29
O=C(O)C(F)(F)C(=O)N1CC(C(F)(F)C(F)(F)C(F)(F)C(F)F)C(F)(F)C1
C11H7F12NO3
MolWeight429.16
TPSA57.61
logP2.97
QED0.52
SAscore4.29
Similarity0.29
CC1(C)C(=O)N(S(=O)(=O)C(F)(F)[C@@H](F)C(F)(F)C(F)(F)C(F)(F)F)C[C@@H]1O
C11H11F10NO4S
MolWeight443.26
TPSA74.68
logP2.31
QED0.66
SAscore4.38
Similarity0.28
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)436.05
???
Molecular Refractivity (MR)40.744
???
Volume233
???
Density1.871
???
pKa3.631
???
Check Acidacid
???
nHA2
???
nHD0
???
nRot6
???
nRing0
???
MaxRing0
???
nHet18
???
fChar0
???
nRig1
???
Flexibility6.0
???
Stereo Centers0
???
TPSA40.13
???
logS-3.671
???
logP0.114
???
Medicinal Chemistry
QED0.439
???
SAscore3.19
???
SCscore1.0
???
Fsp30.875
???
NPscore-0.391
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.183
???
MDCK Permeability2.4e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA++
???
F20%+++
???
F30%+
???
Distribution
PPB76.789%
???
VD1.061
???
BBB Penetration---
???
Fu35.587%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL0.567
???
T1/20.81
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.648
???
IGC502.098
???
LC50FM4.751
???
LC50DM6.235
???
Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
???
NR-AhR---
???
NR-Aromatase---
???
NR-ER---
???
NR-ER-LBD---
???
NR-PPAR-gamma---
???
SR-ARE---
???
SR-ATAD5---
???
SR-HSE---
???
SR-MMP---
???
SR-p53-
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
???
Genotoxic Carcinogenicity Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule3 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???